!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26963.573632
!DATE
PBC    7.3978    7.3975    7.3975   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       7.397762329    7.397475790    3.698737895 CORE 0      al      Al  0.043
Al       7.397762329    3.698737895    7.397475790 CORE 0      al      Al  0.043
Al       0.000000000    3.698737895    3.698737895 CORE 0      al      Al  0.043
Fe       3.698881165    7.397475790    7.397475790 CORE 0      fe      Fe  1.971
Fe       3.698881165    7.397475790    3.698737895 CORE 0      fe      Fe  1.971
Fe       3.698881165    3.698737895    7.397475790 CORE 0      fe      Fe  1.971
Fe       3.698881165    3.698737895    3.698737895 CORE 0      fe      Fe  1.971
Fe       1.837853598    1.849368947    1.849368947 CORE 0      fe      Fe  1.971
Fe       1.837853598    1.849368947    5.548106842 CORE 0      fe      Fe  1.971
Fe       1.837853598    5.548106842    1.849368947 CORE 0      fe      Fe  1.971
Fe       1.837853598    5.548106842    5.548106842 CORE 0      fe      Fe  1.971
Fe       5.559908731    1.849368947    1.849368947 CORE 0      fe      Fe  1.971
Fe       5.559908731    1.849368947    5.548106842 CORE 0      fe      Fe  1.971
Fe       5.559908731    5.548106842    1.849368947 CORE 0      fe      Fe  1.971
Fe       5.559908731    5.548106842    5.548106842 CORE 0      fe      Fe  1.971
O        1.831663167    1.849368947    7.397475790 CORE 0      o       O   0.513
O        1.831663167    1.849368947    3.698737895 CORE 0      o       O   0.513
O        1.831663167    5.548106842    7.397475790 CORE 0      o       O   0.513
O        1.831663167    5.548106842    3.698737895 CORE 0      o       O   0.513
O        5.566099162    1.849368947    7.397475790 CORE 0      o       O   0.513
O        5.566099162    1.849368947    3.698737895 CORE 0      o       O   0.513
O        5.566099162    5.548106842    7.397475790 CORE 0      o       O   0.513
O        5.566099162    5.548106842    3.698737895 CORE 0      o       O   0.513
O        7.397762329    1.849368947    1.849368947 CORE 0      o       O   0.513
O        7.397762329    1.849368947    5.548106842 CORE 0      o       O   0.513
O        0.000000000    5.548106842    1.849368947 CORE 0      o       O   0.513
O        0.000000000    5.548106842    5.548106842 CORE 0      o       O   0.513
O        3.698881165    1.849368947    1.849368947 CORE 0      o       O   0.513
O        3.698881165    1.849368947    5.548106842 CORE 0      o       O   0.513
O        3.698881165    5.548106842    1.849368947 CORE 0      o       O   0.513
O        3.698881165    5.548106842    5.548106842 CORE 0      o       O   0.513
O        1.831663167    7.397475790    1.849368947 CORE 0      o       O   0.513
O        1.831663167    7.397475790    5.548106842 CORE 0      o       O   0.513
O        1.831663167    3.698737895    1.849368947 CORE 0      o       O   0.513
O        1.831663167    3.698737895    5.548106842 CORE 0      o       O   0.513
O        5.566099162    7.397475790    1.849368947 CORE 0      o       O   0.513
O        5.566099162    7.397475790    5.548106842 CORE 0      o       O   0.513
O        5.566099162    3.698737895    1.849368947 CORE 0      o       O   0.513
O        5.566099162    3.698737895    5.548106842 CORE 0      o       O   0.513
end
end
